Mrv1652302102020362D          

 33 33  0  0  0  0            999 V2000
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 10 24  1  1  0  0  0
 12 24  1  1  0  0  0
  3 25  1  6  0  0  0
  4 26  1  6  0  0  0
  5 27  1  6  0  0  0
  6 28  1  6  0  0  0
  7 29  1  6  0  0  0
  8 30  1  6  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0063711

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHI_KEY>
JYTUSYBCFIZPBE-AMTLMPIISA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.2959

> <EXACT_MASS>
358.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06368028090015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-5.180579956333334

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.6843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactobionic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063711

> <GENERIC_NAME>
lactobionic acid

$$$$